Showing metabocard for 2-furancarboxaldehyde (MMDBc0057088)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-07-26 19:02:57 UTC
Update Date2022-08-27 06:21:37 UTC
Metabolite IDMMDBc0057088
Metabolite Identification
Common Name2-furancarboxaldehyde
Description2-Furancarboxaldehyde, also known as 2-furaldehyde or 2-formylfuran, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Furancarboxaldehyde is found, on average, in the highest concentration within red wine and beer. 2-Furancarboxaldehyde has also been detected, but not quantified in, oats (Avena sativa). This could make 2-furancarboxaldehyde a potential biomarker for the consumption of these foods. 2-Furancarboxaldehyde is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 2-Furancarboxaldehyde, with regard to humans, has been found to be associated with several diseases such as ulcerative colitis, enteritis, and perillyl alcohol administration for cancer treatment; 2-furancarboxaldehyde has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Furancarboxaldehyde.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fecc184eee0>


  Mrv1652303202019002D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fecc184eee0>

HMDB0032914
     RDKit          3D
2-Furancarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6520   -1.0412    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0792    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.1436    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.8708   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.3984   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.8646    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1680    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7889   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.8200   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.9231   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.5046    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecc184eee0>


  Mrv1652303202019002D          

  7  7  0  0  0  0            999 V2000
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057088

> <DATABASE_NAME>
MIME

> <SMILES>
O=CC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H

> <INCHI_KEY>
HYBBIBNJHNGZAN-UHFFFAOYSA-N

> <FORMULA>
C5H4O2

> <MOLECULAR_WEIGHT>
96.0841

> <EXACT_MASS>
96.021129372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.866332628341945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
furan-2-carbaldehyde

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.7459948046666665

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.02289615661734

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
25.0329

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bran oil

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecc184eee0>

HMDB0032914
     RDKit          3D
2-Furancarboxaldehyde
 11 11  0  0  0  0  0  0  0  0999 V2000
    2.6520   -1.0412    0.8005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.0792    0.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712   -0.1436    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.8708   -0.4041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    0.3984   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243   -0.8646    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -1.1680    0.4809 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5743    0.7889   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.8200   -0.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3811    0.9231   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822   -1.5046    0.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  3  1  0
  2  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
M  END
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PDB for #<Metabolite:0x00007fecc184eee0>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for #<Metabolite:0x00007fecc184eee0>

COMPND    HMDB0032914
HETATM    1  O1  UNL     1       2.652  -1.041   0.800  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.021  -0.079   0.301  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.571  -0.144   0.137  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.204   0.871  -0.404  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.499   0.398  -0.370  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.424  -0.865   0.187  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.191  -1.168   0.481  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.574   0.789  -0.003  1.00  0.00           H  
HETATM    9  H2  UNL     1       0.162   1.820  -0.767  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.381   0.923  -0.714  1.00  0.00           H  
HETATM   11  H4  UNL     1      -2.282  -1.505   0.351  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    8
CONECT    3    4    4    7
CONECT    4    5    9
CONECT    5    6    6   10
CONECT    6    7   11
END
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SMILES for #<Metabolite:0x00007fecc184eee0>

O=CC1=CC=CO1
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INCHI for #<Metabolite:0x00007fecc184eee0>

InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
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Synonyms
ValueSource
2-FormylfuranChEBI
2-FuraldehydeChEBI
2-FuranaldehydeChEBI
2-FurancarbonalChEBI
2-Furyl-methanalChEBI
2-FurylcarboxaldehydeChEBI
FuraldehydeChEBI
2-Formyl furanHMDB
2-FormylofuranHMDB
2-Furaldehyde, 8ciHMDB
2-FurancarboxyaldehydeHMDB
2-FurfuralHMDB
2-FurfuraldehydeHMDB
2-FurylaldehydeHMDB
2-Furylaldehyde xypropaneHMDB
2-FurylmethanalHMDB
a-FurfuraldehydeHMDB
a-FuroleHMDB
alpha-FurfuraldehydeHMDB
alpha-FuroleHMDB
FEMA 2489HMDB
FuralHMDB
FuraleHMDB
Furan-2-aldehydeHMDB
Furan-2-carbaldehydeHMDB
Furan-2-carboxaldehydeHMDB
FurancarbonalHMDB
FurfuralHMDB
FurfuraldehydeHMDB
FurfuraleHMDB
FurfuraluHMDB
FurfurolHMDB
FurfuroleHMDB
FurfurylaldehydeHMDB
FurolHMDB
FuroleHMDB
Furyl-methanalHMDB
2-FurancarboxaldehydeChEBI
Molecular FormulaC5H4O2
Average Mass96.0841
Monoisotopic Mass96.021129372
IUPAC Namefuran-2-carbaldehyde
Traditional Namebran oil
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CO1
InChI Identifier
InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
InChI KeyHYBBIBNJHNGZAN-UHFFFAOYSA-N